CID 474109

2,2-dibromo-1-(3-phenylisoxazol-5-yl)ethanone

Structural Information

Molecular Formula
C11H7Br2NO2
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)C(=O)C(Br)Br
InChI
InChI=1S/C11H7Br2NO2/c12-11(13)10(15)9-6-8(14-16-9)7-4-2-1-3-5-7/h1-6,11H
InChIKey
NMPKQJOTJOCNTM-UHFFFAOYSA-N
Compound name
2,2-dibromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.88434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.89162 154.7
[M+Na]+ 365.87356 165.0
[M-H]- 341.87706 163.5
[M+NH4]+ 360.91816 171.5
[M+K]+ 381.84750 151.7
[M+H-H2O]+ 325.88160 162.6
[M+HCOO]- 387.88254 169.9
[M+CH3COO]- 401.89819 207.6
[M+Na-2H]- 363.85901 160.1
[M]+ 342.88379 189.8
[M]- 342.88489 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.